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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at MP2/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.588 0.381
HNCS Isothiocyanic acid rCS 1.567 1.226 -0.341
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.504
FO Oxygen monofluoride rFO 1.354 1.507 0.153
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
Ne2 Neon dimer rNeNe 3.100 3.289 0.189
NaLi lithium sodium rLiNa 2.889 2.993 0.104
Ar2 Argon dimer rArAr 3.758 3.931 0.173
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.313 0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.113 -0.127
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
Be2 Beryllium diatomic rBeBe 2.460 3.924 1.464
FSN Thiazyl fluoride rFS 1.643 1.786 0.143
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
Na2 Sodium diatomic rNaNa 3.079 3.200 0.121
Mg2 Magnesium diatomic rMgMg 3.891 4.468 0.577
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.717 0.114
19 molecules.